Ab initio study of the A²∏-X²∏ electronic transition in HCCS

Abstract

Potential energy surfaces for the electronic states of the HCCS radical correlating at linear nuclear arrangement with the A 2π state were calculated by an extensive ab initio approach. These calculations were undertaken by a variational approach based on the use of normal bending coordinates. Simulations of the spectrum were performed using ab initio calculations. It was concluded that the spin-orbit coupling constant supported the experimental findings.